N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H43N5O5 — CID 21016454

About N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 21016454) has the molecular formula C25H43N5O5 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 21016454
• Molecular Formula: C25H43N5O5
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.33
• IUPAC Name: N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C25H43N5O5/c1-10-11-14(17(31)19(26)32)27-20(33)16-15-13(25(15,8)9)12-30(16)21(34)18(23(2,3)4)28-22(35)29-24(5,6)7/h13-16,18H,10-12H2,1-9H3,(H2,26,32)(H,27,33)(H2,28,29,35)
• InChIKey: DPAJHJACZHAZDA-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 21016454) is N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O.

What is the InChIKey of N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is DPAJHJACZHAZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O5/c1-10-11-14(17(31)19(26)32)27-20(33)16-15-13(25(15,8)9)12-30(16)21(34)18(23(2,3)4)28-22(35)29-24(5,6)7/h13-16,18H,10-12H2,1-9H3,(H2,26,32)(H,27,33)(H2,28,29,35).

What are the key properties of N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 1.32, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 21016454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).